MMsINC Database Search


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MMsINC code: MMs02398032

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

O1c2c(c(OC)c(OC)c(OC)c2)C(=O)CC1c1ccc(O)cc1

InChI:

InChI=1/C18H18O6/c1-21-15-9-14-16(18(23-3)17(15)22-2)12(20)8-13(24-14)10-4-6-11(19)7-5-10/h4-7,9,13,19H,8H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.712 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -3.32802	SlogP: 3.22	Reactive groups: 0

Topological Properties
Globularity: 0.0739668	Sterimol/B1: 2.27709	Sterimol/B2: 3.25885	Sterimol/B3: 4.05807
Sterimol/B4: 9.12419	Sterimol/L: 16.7495

Surface and Volume Properties
Accessible surface: 575.278	Positive charged surface: 428.29	Negative charged surface: 146.988	Volume: 304.25
Hydrophobic surface: 474.719	Hydrophilic surface: 100.559

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.